[gmx-users] Re: Re: Lennard-Jones potential for protons

[Dr. Vitaly Chaban]

why not to pick up a QM technique to study the "interaction"?

Dr. Vitaly V. Chaban


On Thu, Jul 4, 2013 at 3:58 AM, Jong Wha Lee <jongwha12 at postech.ac.kr>wrote:

> Thank you Mark and Vitaly.
>
>
>
> I understand that simulation of protons in the solution phase is
> unphysical.
> Though I haven't mentioned beforehand, I'm actually trying to simulate
> noncovalent interaction between a proton and a carbonyl oxygen in the gas
> phase. Could you give me any ideas how I may simulate this?
>
>
>
> Thank you very much
>
>
>
>
>
> Jong Wha
>
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